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TbThTl

Alexandria ALEX

Alex-ID: agm005665272 · Space group: I4/mmm (#139)

Basic Information

Formula
TbThTl
Alex-ID
agm005665272
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.01
ų
Cell a
9.2552
Å
Cell b
9.2552
Å
Cell c
9.2552
Å
α angle
150.99
°
β angle
150.99
°
γ angle
41.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbThTl
Tb
2.00 · 33.3%
Th
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-29.6963
eV
Raw total energy
-29.6963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0683
eV
DOS at Fermi level
5.8633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Th TbTl

Computed at

2023-06-20 15:19:51.529715

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665272).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005665272
data_agm005665272
_cell_length_a     9.25525
_cell_length_b     9.25525
_cell_length_c     9.25525
_cell_angle_alpha  150.99239
_cell_angle_beta   150.99239
_cell_angle_gamma  41.48660
_cell_volume       186.01164
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.17794 0.17794 0.00000 1.00000
  Tb2 Tb 0.82206 0.82206 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.35766 0.35766 0.00000 1.00000
  Tl2 Tl 0.64234 0.64234 0.00000 1.00000
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